General Information of the Compound
Compound ID
CP0418390
Compound Name
(5S)-3-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-methylimidazolidine-2,4-dione
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Structure
Formula
C17H21ClN2O2
Molecular Weight
320.82
Canonical SMILES
C[C@@H]1N(CC2CCCCC2)C(=O)N(C1=O)c1ccc(Cl)cc1
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InChI
InChI=1S/C17H21ClN2O2/c1-12-16(21)20(15-9-7-14(18)8-10-15)17(22)19(12)11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3/t12-/m0/s1
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InChIKey
HGJIQAITFMUGOA-LBPRGKRZSA-N
Physicochemical Property
logP
4.0774
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
40.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 155555575
ChEMBL ID
CHEMBL4553897
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02397, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 383 nM
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